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dc.contributor.authorLe, Jiabo
dc.contributor.authorCuesta Ciscar, Angel
dc.contributor.authorCheng, Jun
dc.date.accessioned2018-09-10T08:11:36Z
dc.date.available2018-09-10T08:11:36Z
dc.date.issued2018-06-15
dc.identifier.citationLe , J , Cuesta Ciscar , A & Cheng , J 2018 , ' The structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamics ' , Journal of Electroanalytical Chemistry , vol. 819 , pp. 87-94 . https://doi.org/10.1016/j.jelechem.2017.09.002en
dc.identifier.issn1572-6657
dc.identifier.otherPURE: 107689238
dc.identifier.otherPURE UUID: 34317f5e-4ba8-4af5-ba09-7a8badecdae6
dc.identifier.otherScopus: 85029228054
dc.identifier.urihttp://hdl.handle.net/2164/11060
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S1572665717306239en
dc.descriptionJ. Le thanks the College of Physical Sciences, University of Aberdeen for a PhD studentship. Calculations were performed on ARCHER, the UK’s high end computing resource, as part of a grant to the UKCP consortium, and on the computing cluster Maxwell at the University of Aberdeen. J. C. is grateful for funding support by the National Natural Science Foundation of China (Grants No. 21373166 and 21621091), and the Thousand Youth Talents Program of China.en
dc.format.extent8en
dc.language.isoeng
dc.relation.ispartofJournal of Electroanalytical Chemistryen
dc.rights© 2017. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/en
dc.subjectmetal water interfaceen
dc.subjectDFTMDen
dc.subjectWater structureen
dc.subjectQD Chemistryen
dc.subject.lccQDen
dc.titleThe structure of metal-water interface at the potential of zero charge from density functional theory-based molecular dynamicsen
dc.typeJournal articleen
dc.contributor.institutionUniversity of Aberdeen, Natural & Computing Sciencesen
dc.contributor.institutionUniversity of Aberdeen, Energyen
dc.contributor.institutionUniversity of Aberdeen, Aberdeen Institute of Energyen
dc.contributor.institutionUniversity of Aberdeen, Chemistryen
dc.description.statusPeer revieweden
dc.description.versionPostprinten
dc.identifier.doihttps://doi.org/10.1016/j.jelechem.2017.09.002
dc.date.embargoedUntil09-09-20


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